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Grit, HIV and a supercomputer

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grit

As I noted on Twitter earlier this week, I am running into "grit" everywhere.

From University of Delaware president Patrick Harker's commencement speech Saturday, to WHYY commentary, to a friend's blog post about grit, this particular character trait has been stealing the limelight lately.

So when a press release came across my inbox with this title: Wit, grit and a supercomputer yield chemical structure of HIV capsid, I of course had to look.

Baited and hooked.

But it turns out, it was for good reason, because the study it described is actually pretty important and pretty cool.

The HIV virus, like all viruses, is essentially a mass of proteins and genetic material, designed to hitch onto cells, inject its genetic material (in the case of HIV, that genetic material is RNA, as opposed to the more familiar DNA), trick cells into making copies of its genetic material and then reconstruct itself before busting loose and starting the cycle all over again.

In order to protect their contents, viruses need to have a hardy yet flexible shell, capable of keeping the important stuff inside but also releasing the stuff into cells when the time is right.

Scientists have long attempted to learn exactly what this capsid looks like using sophisticated imaging techniques, but have never been able to get the level of detail they needed. Learning more about this part of the virus could help researchers develop drugs to interfere with HIV function.

Human Immunodeficiency Virus

Human Immunodeficiency Virus

"The HIV capsid has actually two completely opposite properties," said University of Illinois at Urbana-Champagn physics professor Klaus Schulten, in the statement released by the university. "It has to protect the genetic material but once it gets into the cell it has to release the genetic material. That has to happen with really good timing – too quick is not good, too slow is not good. And this is a moment when you can throw a wrench into the system."

Some of the most potent antiviral drugs target the viral capsid, Schulten said in the same statement.

In the "grit" study described (and published on the cover of the journal Nature), scientists at the University of Illinois, the University of Pittsburgh and Vanderbuilt University joined forces to determine the structure of the HIV capsid, known to be composed of repeating units of more than 1,300 identical proteins.

They knew the proteins were arranged in hexagons and pentagons, but they didn't know how many of these basic building blocks went into making the capsid nor how they fit together.

Blue Waters supercomputerCombining data from the lab with the incredible power of a new supercomputer at the University of Illinois called Blue Waters, the scientists learned the HIV capsid is a cone-shaped shell made up of an assembly of 216 protein hexagons and 12 pentagons.

Blue Waters is known as a petascale supercomputer, because it can process 11.6 quadrillion calculations per second. The Daily Illini reported it would take about 32 million years to process that much information using just a standard calculator.

The structure of the capsid was determined by running Blue Waters simulations of the lab-generated data, combined with simulations already performed by the researchers, based on what they knew already about the capsid's structure and composition.

It was an early test of the computer's abilities, the Daily Illini also reported.

Researchers are curious how a single type of protein can be made into something as complicated as the HIV capsid and now that they have more information, they can get to work on answering that and the many other questions their findings have uncovered.

And someday, it may help in the fight against HIV.

How does the grit fit in? Well, scientists have been working at this a long time, but that's the way science works. Does that make it grit? I'm not sure, but it sure did get my attention.

For more information, and to see a video of about Blue Waters, also go here.


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